GENERAL INFO

Title: 000225012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -789.100777341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9453 -1.6726 0.7873 2.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7851 -106.2994 -124.7979 1.8974 -7.7317 -1.4656

JOB |

Energies

Energy Value Units
SCF Done: -789.100795648 Eh
Zero-point correction 0.324089 Eh
Thermal correction to Energy 0.341315 Eh
Thermal correction to Enthalpy 0.342259 Eh
Thermal correction to Gibbs Free Energy 0.275115 Eh
Sum of electronic and zero-point Energies -788.776707 Eh
Sum of electronic and thermal Energies -788.759481 Eh
Sum of electronic and thermal Enthalpies -788.758537 Eh
Sum of electronic and thermal Free Energies -788.825680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9402 -1.7341 -0.6480 2.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6274 -106.1781 -124.9527 -2.6333 -7.5433 -0.0036

Report data Creative Commons License
This HTML file Creative Commons License